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Spatial Factors for Triplet Fusion Reaction of Singlet Oxygen Photosensitization

Abstract : First-principles quantum-chemical description of photosensitized singlet oxygen generation kinetics is challenging due to the intrinsic complexity of the underlying triplet fusion process in a floppy molecular complex with open-shell character. With a quantum-chemical kinetic model specifically tailored to deal with this problem, the reaction rates are investigated as a function of intermolecular incidence direction, orientation, and distance between O2 and the photosensitizer. The adopted photosensitizer, 6-azo-2-thio-thymine, combines practical interest and prototypical variability. The study quantitatively determined maximum singlet oxygen generation rates for fifteen incidence/orientation directions, showing that they span five orders of magnitude between the largest and the smallest rate. Such information may provide a hands-on guideline for the experimental molecular design of new photosensitizers as well as further higher-level theoretical research. TOC graph
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Submitted on : Monday, September 16, 2019 - 9:11:31 AM
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Shuming Bai, Mario Barbatti. Spatial Factors for Triplet Fusion Reaction of Singlet Oxygen Photosensitization. Journal of Physical Chemistry Letters, 2017, 8 (21), pp.5456-5460. ⟨10.1021/acs.jpclett.7b02574⟩. ⟨hal-02288769⟩



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